Molecule

ID:7577

General Information
Structure
Molecular Formula
C₁₀H₆F₄O₂
Molecular Mass
234.1470528
Exact Mass
234.03039231
Charge
0
InChI
InChI=1S/C10H6F4O2/c11-8-3-2-7(10(12,13)14)5-6(8)1-4-9(15)16/h1-5H,(H,15,16)/b4-1+
InChIKey
AUPRFUNTWIUZEA-DAFODLJHSA-N
Canonic Smiles
OC(=O)/C=C/c1cc(ccc1F)C(F)(F)F
Isomeric Smiles
c1(ccc(c(c1)/C=C/C(=O)O)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.4017792
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0707642
LogD (pH = 7.4)
-0.24582861
Log P
3.1566367
Molar Refractivity
49.25
Polarizability
17.325321
Polar Surface Area
37.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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